(2,5-dioxopyrrolidin-1-yl) 6-[9-hydroxy-6-methoxy-9-(4-methoxyphenyl)xanthen-3-yl]hex-5-ynoate

C31H27NO8 — CID 25179396

IUPAC(2,5-dioxopyrrolidin-1-yl) 6-[9-hydroxy-6-methoxy-9-(4-methoxyphenyl)xanthen-3-yl]hex-5-ynoate
SMILESCOc1ccc(C2(O)c3ccc(C#CCCCC(=O)ON4C(=O)CCC4=O)cc3Oc3cc(OC)ccc32)cc1
InChIInChI=1S/C31H27NO8/c1-37-22-11-9-21(10-12-22)31(36)24-14-8-20(18-26(24)39-27-19-23(38-2)13-15-25(27)31)6-4-3-5-7-30(35)40-32-28(33)16-17-29(32)34/h8-15,18-19,36H,3,5,7,16-17H2,1-2H3
InChIKeyKMOKYFKZNVNJRQ-UHFFFAOYSA-N
MW541.56 g/mol
LogP4.22
Rot. Bonds7

About (2,5-dioxopyrrolidin-1-yl) 6-[9-hydroxy-6-methoxy-9-(4-methoxyphenyl)xanthen-3-yl]hex-5-ynoate

(2,5-dioxopyrrolidin-1-yl) 6-[9-hydroxy-6-methoxy-9-(4-methoxyphenyl)xanthen-3-yl]hex-5-ynoate (PubChem CID 25179396) has the molecular formula C31H27NO8 and a molecular weight of 541.56 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[9-hydroxy-6-methoxy-9-(4-methoxyphenyl)xanthen-3-yl]hex-5-ynoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 6-[9-hydroxy-6-methoxy-9-(4-methoxyphenyl)xanthen-3-yl]hex-5-ynoate
PubChem CID25179396
Molecular FormulaC31H27NO8
Molecular Weight541.56 g/mol
Exact Mass541.17
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 6-[9-hydroxy-6-methoxy-9-(4-methoxyphenyl)xanthen-3-yl]hex-5-ynoate
SMILESCOc1ccc(C2(O)c3ccc(C#CCCCC(=O)ON4C(=O)CCC4=O)cc3Oc3cc(OC)ccc32)cc1
InChIInChI=1S/C31H27NO8/c1-37-22-11-9-21(10-12-22)31(36)24-14-8-20(18-26(24)39-27-19-23(38-2)13-15-25(27)31)6-4-3-5-7-30(35)40-32-28(33)16-17-29(32)34/h8-15,18-19,36H,3,5,7,16-17H2,1-2H3
InChIKeyKMOKYFKZNVNJRQ-UHFFFAOYSA-N
XLogP4.22
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.56
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[9-hydroxy-6-methoxy-9-(4-methoxyphenyl)xanthen-3-yl]hex-5-ynoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[9-hydroxy-6-methoxy-9-(4-methoxyphenyl)xanthen-3-yl]hex-5-ynoate (CID 25179396) is (2,5-dioxopyrrolidin-1-yl) 6-[9-hydroxy-6-methoxy-9-(4-methoxyphenyl)xanthen-3-yl]hex-5-ynoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[9-hydroxy-6-methoxy-9-(4-methoxyphenyl)xanthen-3-yl]hex-5-ynoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[9-hydroxy-6-methoxy-9-(4-methoxyphenyl)xanthen-3-yl]hex-5-ynoate is COc1ccc(C2(O)c3ccc(C#CCCCC(=O)ON4C(=O)CCC4=O)cc3Oc3cc(OC)ccc32)cc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[9-hydroxy-6-methoxy-9-(4-methoxyphenyl)xanthen-3-yl]hex-5-ynoate?
The InChIKey is KMOKYFKZNVNJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27NO8/c1-37-22-11-9-21(10-12-22)31(36)24-14-8-20(18-26(24)39-27-19-23(38-2)13-15-25(27)31)6-4-3-5-7-30(35)40-32-28(33)16-17-29(32)34/h8-15,18-19,36H,3,5,7,16-17H2,1-2H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[9-hydroxy-6-methoxy-9-(4-methoxyphenyl)xanthen-3-yl]hex-5-ynoate?
(2,5-dioxopyrrolidin-1-yl) 6-[9-hydroxy-6-methoxy-9-(4-methoxyphenyl)xanthen-3-yl]hex-5-ynoate has a molecular weight of 541.56 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 6-[9-hydroxy-6-methoxy-9-(4-methoxyphenyl)xanthen-3-yl]hex-5-ynoate is sourced from PubChem (CID 25179396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).